<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><DIV>Thanks alot for responses.</DIV>
<DIV> </DIV>
<DIV>Problem was with the k-points card in the input file.</DIV>
<DIV> </DIV>
<DIV>Problem solved.<BR></DIV>
<DIV>Henry Otunga</DIV>
<DIV>Dept Physics</DIV>
<DIV>Maseno University</DIV>
<DIV>Kenya</DIV>
<DIV><BR>--- On <B>Sun, 7/22/12, pw_forum-request@pwscf.org <I><pw_forum-request@pwscf.org></I></B> wrote:<BR></DIV>
<BLOCKQUOTE style="BORDER-LEFT: rgb(16,16,255) 2px solid; PADDING-LEFT: 5px; MARGIN-LEFT: 5px"><BR>From: pw_forum-request@pwscf.org <pw_forum-request@pwscf.org><BR>Subject: Pw_forum Digest, Vol 61, Issue 61<BR>To: pw_forum@pwscf.org<BR>Date: Sunday, July 22, 2012, 1:55 PM<BR><BR>
<DIV class=plainMail>Send Pw_forum mailing list submissions to<BR> <A href="http://us.mc1225.mail.yahoo.com/mc/compose?to=pw_forum@pwscf.org" ymailto="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</A><BR><BR>To subscribe or unsubscribe via the World Wide Web, visit<BR> <A href="http://www.democritos.it/mailman/listinfo/pw_forum" target=_blank>http://www.democritos.it/mailman/listinfo/pw_forum</A><BR>or, via email, send a message with subject or body 'help' to<BR> <A href="http://us.mc1225.mail.yahoo.com/mc/compose?to=pw_forum-request@pwscf.org" ymailto="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</A><BR><BR>You can reach the person managing the list at<BR> <A href="http://us.mc1225.mail.yahoo.com/mc/compose?to=pw_forum-owner@pwscf.org" ymailto="mailto:pw_forum-owner@pwscf.org">pw_forum-owner@pwscf.org</A><BR><BR>When replying, please edit your Subject line so it is
more specific<BR>than "Re: Contents of Pw_forum digest..."<BR><BR><BR>Today's Topics:<BR><BR> 1. Gamm-point tricks (henry odhiambo)<BR> 2. Re: Gamm-point tricks (Duy Le)<BR> 3. Re: Gamm-point tricks (bramha pandey)<BR> 4. Re: Gamm-point tricks (Giuseppe Mattioli)<BR> 5. Etot in cp.x vs pw.x (sylvian)<BR><BR><BR>----------------------------------------------------------------------<BR><BR>Message: 1<BR>Date: Sun, 22 Jul 2012 05:14:43 -0700 (PDT)<BR>From: henry odhiambo <<A href="http://us.mc1225.mail.yahoo.com/mc/compose?to=henod2001@yahoo.com" ymailto="mailto:henod2001@yahoo.com">henod2001@yahoo.com</A>><BR>Subject: [Pw_forum] Gamm-point tricks<BR>To: <A href="http://us.mc1225.mail.yahoo.com/mc/compose?to=pw_forum@pwscf.org" ymailto="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</A><BR>Message-ID:<BR> <<A
href="http://us.mc1225.mail.yahoo.com/mc/compose?to=1342959283.201.YahooMailClassic@web122502.mail.ne1.yahoo.com" ymailto="mailto:1342959283.201.YahooMailClassic@web122502.mail.ne1.yahoo.com">1342959283.201.YahooMailClassic@web122502.mail.ne1.yahoo.com</A>><BR>Content-Type: text/plain; charset="iso-8859-1"<BR><BR>Dear users,<BR>?<BR>I am doing phonon calculation using the code ph.x<BR>?<BR>However, I get the error message bellow:<BR>?<BR>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR>????? from phq_readin : error #???????? 1<BR>????? cannot start from pw.x data file using Gamma-point tricks<BR><BR>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR>?<BR>I never experienced this before.<BR>?<BR>Could someone, please, help me identify the problem.<BR>?<BR>Henry Otunga<BR>Dept. of Physics<BR>Maseno University<BR>Kenya<BR><BR>?<BR>-------------- next part --------------<BR>An HTML attachment was scrubbed...<BR>URL: <A
href="http://www.democritos.it/pipermail/pw_forum/attachments/20120722/a303208f/attachment.html" target=_blank>http://www.democritos.it/pipermail/pw_forum/attachments/20120722/a303208f/attachment.html</A> <BR><BR>------------------------------<BR><BR>Message: 2<BR>Date: Sun, 22 Jul 2012 08:23:06 -0400<BR>From: Duy Le <<A href="http://us.mc1225.mail.yahoo.com/mc/compose?to=ttduyle@gmail.com" ymailto="mailto:ttduyle@gmail.com">ttduyle@gmail.com</A>><BR>Subject: Re: [Pw_forum] Gamm-point tricks<BR>To: PWSCF Forum <<A href="http://us.mc1225.mail.yahoo.com/mc/compose?to=pw_forum@pwscf.org" ymailto="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</A>><BR>Message-ID:<BR> <CAF-j6z-XpAMeu34w=VkTMWNn--1PReeq19LtCU+<A href="http://us.mc1225.mail.yahoo.com/mc/compose?to=58ONh3QBjPw@mail.gmail.com" ymailto="mailto:58ONh3QBjPw@mail.gmail.com">58ONh3QBjPw@mail.gmail.com</A>><BR>Content-Type: text/plain;
charset="iso-8859-1"<BR><BR>Someone has asked exactly the same question not long ago. Google it for<BR>more details.<BR>Basically, you can not use Gamma only calculation.<BR>----------------------------------------------------<BR>Duy Le<BR>Postdoctoral Associate<BR>Department of Physics<BR>University of Central Florida.<BR>Website: <A href="http://www.physics.ucf.edu/~dle" target=_blank>http://www.physics.ucf.edu/~dle</A><BR><BR><BR>On Sun, Jul 22, 2012 at 8:14 AM, henry odhiambo <<A href="http://us.mc1225.mail.yahoo.com/mc/compose?to=henod2001@yahoo.com" ymailto="mailto:henod2001@yahoo.com">henod2001@yahoo.com</A>> wrote:<BR><BR>> Gamma-point tricks<BR>><BR>-------------- next part --------------<BR>An HTML attachment was scrubbed...<BR>URL: <A href="http://www.democritos.it/pipermail/pw_forum/attachments/20120722/578b7ab8/attachment-0001.htm"
target=_blank>http://www.democritos.it/pipermail/pw_forum/attachments/20120722/578b7ab8/attachment-0001.htm</A> <BR><BR>------------------------------<BR><BR>Message: 3<BR>Date: Sun, 22 Jul 2012 19:16:07 +0530<BR>From: bramha pandey <<A href="http://us.mc1225.mail.yahoo.com/mc/compose?to=pandey.bramha@gmail.com" ymailto="mailto:pandey.bramha@gmail.com">pandey.bramha@gmail.com</A>><BR>Subject: Re: [Pw_forum] Gamm-point tricks<BR>To: PWSCF Forum <<A href="http://us.mc1225.mail.yahoo.com/mc/compose?to=pw_forum@pwscf.org" ymailto="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</A>>, <A href="http://us.mc1225.mail.yahoo.com/mc/compose?to=henod2001@yahoo.com" ymailto="mailto:henod2001@yahoo.com">henod2001@yahoo.com</A><BR>Message-ID:<BR> <CAC2dNGEHSbWO_ja9uhJUtKJEaaGcPOUxfZzQy-eF2UEhN+<A href="http://us.mc1225.mail.yahoo.com/mc/compose?to=qneQ@mail.gmail.com"
ymailto="mailto:qneQ@mail.gmail.com">qneQ@mail.gmail.com</A>><BR>Content-Type: text/plain; charset="iso-8859-1"<BR><BR>Dear Henry,<BR>you can firstly set k-points automatic in scf input file run, then it will<BR>help i hope so.<BR><BR>On Sun, Jul 22, 2012 at 5:44 PM, henry odhiambo <<A href="http://us.mc1225.mail.yahoo.com/mc/compose?to=henod2001@yahoo.com" ymailto="mailto:henod2001@yahoo.com">henod2001@yahoo.com</A>> wrote:<BR><BR>> Dear users,<BR>><BR>> I am doing phonon calculation using the code ph.x<BR>><BR>> However, I get the error message bellow:<BR>><BR>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR>> from phq_readin : error # 1<BR>> cannot start from pw.x data file using Gamma-point tricks<BR>><BR>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR>><BR>> I never experienced this
before.<BR>><BR>> Could someone, please, help me identify the problem.<BR>><BR>> Henry Otunga<BR>> Dept. of Physics<BR>> Maseno University<BR>> Kenya<BR>><BR>><BR>><BR>> _______________________________________________<BR>> Pw_forum mailing list<BR>> <A href="http://us.mc1225.mail.yahoo.com/mc/compose?to=Pw_forum@pwscf.org" ymailto="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</A><BR>> <A href="http://www.democritos.it/mailman/listinfo/pw_forum" target=_blank>http://www.democritos.it/mailman/listinfo/pw_forum</A><BR>><BR>><BR><BR><BR>-- <BR>Thanks and Regards<BR>Bramha Prasad Pandey<BR>Ph.D Student Indian School of Mines(ISM)<BR>Dhanbad, INDIA.<BR>-------------- next part --------------<BR>An HTML attachment was scrubbed...<BR>URL: <A href="http://www.democritos.it/pipermail/pw_forum/attachments/20120722/fee5cc80/attachment-0001.htm"
target=_blank>http://www.democritos.it/pipermail/pw_forum/attachments/20120722/fee5cc80/attachment-0001.htm</A> <BR><BR>------------------------------<BR><BR>Message: 4<BR>Date: Sun, 22 Jul 2012 16:16:51 +0200<BR>From: Giuseppe Mattioli <<A href="http://us.mc1225.mail.yahoo.com/mc/compose?to=giuseppe.mattioli@ism.cnr.it" ymailto="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</A>><BR>Subject: Re: [Pw_forum] Gamm-point tricks<BR>To: <A href="http://us.mc1225.mail.yahoo.com/mc/compose?to=pw_forum@pwscf.org" ymailto="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</A><BR>Message-ID: <<A href="http://us.mc1225.mail.yahoo.com/mc/compose?to=20120722161651.8tkqyhwhz4040840@webmail.sic.rm.cnr.it" ymailto="mailto:20120722161651.8tkqyhwhz4040840@webmail.sic.rm.cnr.it">20120722161651.8tkqyhwhz4040840@webmail.sic.rm.cnr.it</A>><BR>Content-Type: text/plain; charset=ISO-8859-1;
DelSp="Yes";<BR> format="flowed"<BR><BR><BR><BR><BR>More specifically, if your pw.x calculation has been performed by <BR>using K_POINTS (gamma), you should perform an additional calculation <BR>starting from your converged system, and using<BR><BR>K_POINTS (automatic)<BR>1, 1, 1, 0, 0, 0<BR><BR>HTH<BR><BR>Giuseppe<BR><BR>Giuseppe Mattioli<BR>ISM-CNR<BR>Italy<BR><BR>> Dear Henry,<BR>> you can firstly set k-points automatic in scf input file run, then it will<BR>> help i hope so.<BR>><BR>> On Sun, Jul 22, 2012 at 5:44 PM, henry odhiambo <<A href="http://us.mc1225.mail.yahoo.com/mc/compose?to=henod2001@yahoo.com" ymailto="mailto:henod2001@yahoo.com">henod2001@yahoo.com</A>> wrote:<BR>><BR>>> Dear users,<BR>>><BR>>> I am doing phonon calculation using the code ph.x<BR>>><BR>>> However, I get the error message bellow:<BR>>><BR>>>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR>>> from phq_readin : error # 1<BR>>> cannot start from pw.x data file using Gamma-point tricks<BR>>><BR>>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR>>><BR>>> I never experienced this before.<BR>>><BR>>> Could someone, please, help me identify the problem.<BR>>><BR>>> Henry Otunga<BR>>> Dept. of Physics<BR>>> Maseno University<BR>>> Kenya<BR>>><BR>>><BR>>><BR>>> _______________________________________________<BR>>> Pw_forum mailing list<BR>>> <A href="http://us.mc1225.mail.yahoo.com/mc/compose?to=Pw_forum@pwscf.org" ymailto="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</A><BR>>> <A href="http://www.democritos.it/mailman/listinfo/pw_forum"
target=_blank>http://www.democritos.it/mailman/listinfo/pw_forum</A><BR>>><BR>>><BR>><BR>><BR>> --<BR>> Thanks and Regards<BR>> Bramha Prasad Pandey<BR>> Ph.D Student Indian School of Mines(ISM)<BR>> Dhanbad, INDIA.<BR>><BR><BR><BR><BR><BR><BR><BR>------------------------------<BR><BR>Message: 5<BR>Date: Sun, 22 Jul 2012 23:55:15 +0300<BR>From: "sylvian" <<A href="http://us.mc1225.mail.yahoo.com/mc/compose?to=sylviankahane@gmail.com" ymailto="mailto:sylviankahane@gmail.com">sylviankahane@gmail.com</A>><BR>Subject: [Pw_forum] Etot in cp.x vs pw.x<BR>To: <<A href="http://us.mc1225.mail.yahoo.com/mc/compose?to=pw_forum@pwscf.org" ymailto="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</A>><BR>Message-ID: <000001cd684c$4d194f80$e74bee80$@com><BR>Content-Type: text/plain; charset="us-ascii"<BR><BR><BR><BR>Hello<BR><BR><BR><BR>cp.x is printing an Etot at the end of the run (in my case something like<BR>-47
Ha). Taking its state at the end of the run, i.e. ions positions and<BR>charge density, as an input to pw.x (admittedly with a different<BR>pseudopotential) I am getting a "total energy" differing by an order of<BR>magnitude (in my case -800 Ry).<BR><BR><BR><BR>I guess that these two quantities are supposed to be somehow related, so<BR>what are they representing and why are they so different ? <BR><BR><BR><BR>---------------------------------------------------<BR><BR>Sylvian Kahane <BR><BR>Nuclear Research Center - Negev<BR><BR>P.O.Box 9001, Beer-Sheva, 84190<BR><BR>Israel<BR><BR>Physics Dept. fax: 972-8656-7878<BR><BR>email: <mailto:<A href="http://us.mc1225.mail.yahoo.com/mc/compose?to=skahane@bgumail.bgu.ac.il" ymailto="mailto:skahane@bgumail.bgu.ac.il">skahane@bgumail.bgu.ac.il</A>> <A href="http://us.mc1225.mail.yahoo.com/mc/compose?to=sylviankahane@gmail.com"
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